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Theoretical Investigations of Pt1@CeO2 Single-Atom Catalyst for CO Oxidation
Abstract
In the present study, we perform systematic density functional investigations on the single-atom Pt catalysts dispersed on CeO 2 (111), (110), and (100) surfaces. The structural and electronic properties of these SACs and their corresponding catalytic activity for CO oxidation are discussed. It is shown that the single-atom Pt substitution of a lattice Ce ion is thermodynamically stable on each ceria surface. On the (111) and (100) surfaces, the single Pt atom is found to exist at an oxidation state of +4 upon replacement of Ce 4+, while, on the (110) surface, it exhibits a planar structure with a reduced oxidation state of +2 due to the spontaneous formation of surface peroxide O 2 2– species. On all of the surfaces, CO oxidation is found to follow the Mars–van Krevelen mechanism. It is the single-atom Pt, rather than the lattice Ce, that acts as the electron acceptor/donor in the redox processes during the whole catalytic cycle. This work provides insights on the significant role of a single metal atom on reducible oxide of ceria and others.
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Cites
Platinum single-atom and cluster catalysis of the hydrogen evolution reaction
Cheng, N., Stambula, S., Wang, D., Banis, M. N., Liu, J., Riese, A., Xiao, B., Li, R., Sham, T.-K., Liu, L.-M., et al. (2016) · Nature Communications · doi:10.1038/ncomms13638 · Cited by 2,072
Cited by
Theoretical understanding of the stability of single-atom catalysts
Liu, J.-C., Tang, Y., Wang, Y.-G., Zhang, T., & Li, J. (2018) · National Science Review · doi:10.1093/nsr/nwy094 · Cited by 284
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Metadata
- Authors
- Tang, Y., Wang, Y.-G., & Li, J.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-05-11
- Volume
- 121
- Issue
- 21
- Pages
- 11281-11289
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2608428395
- Cited by
- 171
- References
- 1
- FWCI
- 7.79
- Type
- journal article
- Language
- en
- Open access
- closed
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